ethyl 3-{3-[(methylcarbamoyl)methyl]-1,2,4-oxadiazol-5-yl}propanoate

• ChemBase编号: 235464
• 分子式: C10H15N3O4
• 平均质量: 241.2438
• 单一同位素质量: 241.10625598
• SMILES: n1c(noc1CCC(=O)OCC)CC(=O)NC
• Canonical SMILES: CCOC(=O)CCc1onc(n1)CC(=O)NC
• InChI: InChI=1S/C10H15N3O4/c1-3-16-10(15)5-4-9-12-7(13-17-9)6-8(14)11-2/h3-6H2,1-2H3,(H,11,14)
• InChIKey: WYZDPXDHMUTPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{3-[(methylcarbamoyl)methyl]-1,2,4-oxadiazol-5-yl}propanoate
• IUPAC传统名: ethyl 3-{3-[(methylcarbamoyl)methyl]-1,2,4-oxadiazol-5-yl}propanoate
• 别名: ethyl 3-{3-[(methylcarbamoyl)methyl]-1,2,4-oxadiazol-5-yl}propanoate

登记号

• MDL号: MFCD22056424
• PubChem SID: 164291374
• PubChem CID: 71755521

理论计算性质

• Acid pKa: 14.393394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020676406
• LogD (pH = 7.4): 0.020676367
• Log P: 0.020676408
• 摩尔折射率: 59.2132 cm^3
• 极化性: 22.31291 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 84 - 86°C
• 疏水性(logP): -1.522

产品相关信息

• 纯度: 95%